2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid

C30H48N6O9S — CID 67619619

IUPAC2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
SMILES[H]/N=C(\N)C(CCN1CC(COc2ccc(CC(N)(C(=O)O)S(=O)(=O)CCCC)cc2)OC1=O)(C(=O)OC(C)(C)C)N1CCNCC1
InChIInChI=1S/C30H48N6O9S/c1-5-6-17-46(41,42)30(33,25(37)38)18-21-7-9-22(10-8-21)43-20-23-19-35(27(40)44-23)14-11-29(24(31)32,26(39)45-28(2,3)4)36-15-12-34-13-16-36/h7-10,23,34H,5-6,11-20,33H2,1-4H3,(H3,31,32)(H,37,38)
InChIKeyWUCQSVTZZMAEIR-UHFFFAOYSA-N
MW668.81 g/mol
LogP0.69
Rot. Bonds16

About 2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid

2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 67619619) has the molecular formula C30H48N6O9S and a molecular weight of 668.81 g/mol. Its IUPAC name is 2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
PubChem CID67619619
Molecular FormulaC30H48N6O9S
Molecular Weight668.81 g/mol
Exact Mass668.32
IUPAC Name2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
SMILES[H]/N=C(\N)C(CCN1CC(COc2ccc(CC(N)(C(=O)O)S(=O)(=O)CCCC)cc2)OC1=O)(C(=O)OC(C)(C)C)N1CCNCC1
InChIInChI=1S/C30H48N6O9S/c1-5-6-17-46(41,42)30(33,25(37)38)18-21-7-9-22(10-8-21)43-20-23-19-35(27(40)44-23)14-11-29(24(31)32,26(39)45-28(2,3)4)36-15-12-34-13-16-36/h7-10,23,34H,5-6,11-20,33H2,1-4H3,(H3,31,32)(H,37,38)
InChIKeyWUCQSVTZZMAEIR-UHFFFAOYSA-N
XLogP0.69
TPSA227.67 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.81
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid (CID 67619619) is 2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid is [H]/N=C(\N)C(CCN1CC(COc2ccc(CC(N)(C(=O)O)S(=O)(=O)CCCC)cc2)OC1=O)(C(=O)OC(C)(C)C)N1CCNCC1.
What is the InChIKey of 2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is WUCQSVTZZMAEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O9S/c1-5-6-17-46(41,42)30(33,25(37)38)18-21-7-9-22(10-8-21)43-20-23-19-35(27(40)44-23)14-11-29(24(31)32,26(39)45-28(2,3)4)36-15-12-34-13-16-36/h7-10,23,34H,5-6,11-20,33H2,1-4H3,(H3,31,32)(H,37,38).
What are the key properties of 2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid?
2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 668.81 g/mol, XLogP of 0.69, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 67619619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).